1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane

C30H39F10NO — CID 72734966

IUPAC1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane
SMILESCCCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(N4CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C4)cc3)CC2)CC1
InChIInChI=1S/C30H39F10NO/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)28(35,36)42-25-16-14-24(15-17-25)41-18-26(31,32)29(37,38)30(39,40)27(33,34)19-41/h14-17,20-23H,2-13,18-19H2,1H3
InChIKeyQVXYPGONVVJCNU-UHFFFAOYSA-N
MW619.63 g/mol
LogP10.21
Rot. Bonds9

About 1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane

1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane (PubChem CID 72734966) has the molecular formula C30H39F10NO and a molecular weight of 619.63 g/mol. Its IUPAC name is 1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane.

Molecular Properties

Compound Name1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane
PubChem CID72734966
Molecular FormulaC30H39F10NO
Molecular Weight619.63 g/mol
Exact Mass619.29
IUPAC Name1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane
SMILESCCCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(N4CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C4)cc3)CC2)CC1
InChIInChI=1S/C30H39F10NO/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)28(35,36)42-25-16-14-24(15-17-25)41-18-26(31,32)29(37,38)30(39,40)27(33,34)19-41/h14-17,20-23H,2-13,18-19H2,1H3
InChIKeyQVXYPGONVVJCNU-UHFFFAOYSA-N
XLogP10.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane
CID 72737500
1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 67454974
5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
CID 89280470
[difluoro-(3-pentylcyclohexyl)methoxy]benzene
CID 141309399
1-[4-[2-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]ethyl]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone
CID 58942512
1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one
CID 59695826
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-(4-pentylcyclohexyl)-2,3-bis(trifluoromethyl)benzene
CID 20750894
5-[(4-butylcyclohexyl)-difluoromethoxy]-1,3-difluoro-2-methylbenzene
CID 134472887

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane?
The IUPAC name of 1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane (CID 72734966) is 1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane.
What is the SMILES notation for 1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane?
The canonical SMILES for 1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane is CCCCCC1CCC(C2CCC(C(F)(F)Oc3ccc(N4CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C4)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane?
The InChIKey is QVXYPGONVVJCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F10NO/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)28(35,36)42-25-16-14-24(15-17-25)41-18-26(31,32)29(37,38)30(39,40)27(33,34)19-41/h14-17,20-23H,2-13,18-19H2,1H3.
What are the key properties of 1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane?
1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane has a molecular weight of 619.63 g/mol, XLogP of 10.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane is sourced from PubChem (CID 72734966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).